N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

C24H32N3O2+ — CID 9041445

IUPACN-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C24H31N3O2/c1-19(2)23(25-22(28)17-20-9-5-3-6-10-20)24(29)27-15-13-26(14-16-27)18-21-11-7-4-8-12-21/h3-12,19,23H,13-18H2,1-2H3,(H,25,28)/p+1/t23-/m0/s1
InChIKeyAVTAOQRTCYQMCP-QHCPKHFHSA-O
MW394.54 g/mol
LogP1.30
Rot. Bonds7

About N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide

N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (PubChem CID 9041445) has the molecular formula C24H32N3O2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
PubChem CID9041445
Molecular FormulaC24H32N3O2+
Molecular Weight394.54 g/mol
Exact Mass394.25
IUPAC NameN-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C24H31N3O2/c1-19(2)23(25-22(28)17-20-9-5-3-6-10-20)24(29)27-15-13-26(14-16-27)18-21-11-7-4-8-12-21/h3-12,19,23H,13-18H2,1-2H3,(H,25,28)/p+1/t23-/m0/s1
InChIKeyAVTAOQRTCYQMCP-QHCPKHFHSA-O
XLogP1.30
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]-2-phenylacetamide
CID 9181064
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9183315
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9041454
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119166665
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide;hydrochloride
CID 119373353
4-hydroxy-1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119251773
N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 9226653
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 119409765
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
CID 4745475
N-[1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 134021905
N-[1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 51327509

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The IUPAC name of N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide (CID 9041445) is N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
The InChIKey is AVTAOQRTCYQMCP-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H31N3O2/c1-19(2)23(25-22(28)17-20-9-5-3-6-10-20)24(29)27-15-13-26(14-16-27)18-21-11-7-4-8-12-21/h3-12,19,23H,13-18H2,1-2H3,(H,25,28)/p+1/t23-/m0/s1.
What are the key properties of N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide?
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide has a molecular weight of 394.54 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide is sourced from PubChem (CID 9041445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).